methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate

C34H33F2N3O4S — CID 58242825

IUPACmethyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C34H33F2N3O4S/c1-34-20-24-21-37-39(28-15-13-27(35)14-16-28)31(24)19-25(34)11-12-26(34)22-38(18-17-23-7-3-5-9-30(23)36)44(41,42)32-10-6-4-8-29(32)33(40)43-2/h3-10,13-16,19,21,26H,11-12,17-18,20,22H2,1-2H3/t26-,34+/m1/s1
InChIKeyINBOXPPNVDWWQP-SFRLIIPVSA-N
MW617.72 g/mol
LogP6.23
Rot. Bonds9

About methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate (PubChem CID 58242825) has the molecular formula C34H33F2N3O4S and a molecular weight of 617.72 g/mol. Its IUPAC name is methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
PubChem CID58242825
Molecular FormulaC34H33F2N3O4S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Namemethyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C34H33F2N3O4S/c1-34-20-24-21-37-39(28-15-13-27(35)14-16-28)31(24)19-25(34)11-12-26(34)22-38(18-17-23-7-3-5-9-30(23)36)44(41,42)32-10-6-4-8-29(32)33(40)43-2/h3-10,13-16,19,21,26H,11-12,17-18,20,22H2,1-2H3/t26-,34+/m1/s1
InChIKeyINBOXPPNVDWWQP-SFRLIIPVSA-N
XLogP6.23
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate (CID 58242825) is methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate?
The InChIKey is INBOXPPNVDWWQP-SFRLIIPVSA-N. The full InChI is InChI=1S/C34H33F2N3O4S/c1-34-20-24-21-37-39(28-15-13-27(35)14-16-28)31(24)19-25(34)11-12-26(34)22-38(18-17-23-7-3-5-9-30(23)36)44(41,42)32-10-6-4-8-29(32)33(40)43-2/h3-10,13-16,19,21,26H,11-12,17-18,20,22H2,1-2H3/t26-,34+/m1/s1.
What are the key properties of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate?
methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate has a molecular weight of 617.72 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 58242825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).